| 不同浓度下V掺杂Mg2Si的第一性原理研究 |
| |
| 引用本文： | 梁前,谢泉,王熠欣,罗祥燕.不同浓度下V掺杂Mg2Si的第一性原理研究[J].原子与分子物理学报,2022,39(3):036001-123. |
| |
| 作者姓名： | 梁前 谢泉 王熠欣 罗祥燕 |
| |
| 作者单位： | 贵州大学大数据与信息工程学院新型光电子材料与技术研究所,贵州大学大数据与信息工程学院新型光电子材料与技术研究所,贵州大学大数据与信息工程学院新型光电子材料与技术研究所,贵州大学大数据与信息工程学院新型光电子材料与技术研究所 |
| |
| 基金项目： | 国家自然科学基金( 61264004) 、贵州省高层次创新型人才培养项目（黔科合人才（2015）4015） |
| |
| 摘 要： | 本文用基于密度泛函理论的超软赝势平面波方法,分别计算了四种V掺杂模型Mg2-xVxSi(x=0,0.25,0.5,0.75)的电子结构和光学性质,并对其能带图、态密度图和光学性质进行了分析.结果表明,V掺杂之后会使Mg2Si由其原本的半导体性变为半金属性,在费米能级处出现了杂质能级,态密度图也显示V元素的3d轨道的贡献在费米能级附近占据主导地位,Mg2Si的光学性质随着V元素的掺入也发生了改变.该文为Mg2Si材料在电子器件和光学器件方面的应用提供了理论依据.
|
| 关 键 词： | Mg2Si V掺杂 第一性原理 电子结构 光学性质 |
| 收稿时间： | 2021/6/6 0:00:00 |
| 修稿时间： | 2021/6/29 0:00:00 |
First-principles study of different levels of V-doped Mg2Si |
| |
| Liang Qian,Xie Quan,Wang Yi-Xin and Luo Xiang-Yan.First-principles study of different levels of V-doped Mg2Si[J].Journal of Atomic and Molecular Physics,2022,39(3):036001-123. |
| |
| Authors: | Liang Qian Xie Quan Wang Yi-Xin and Luo Xiang-Yan |
| |
| Institution: | Institute of Advanced Optoelectronic Materials Technology, College of Big Data Information Engineering, Guizhou University,Institute of Advanced Optoelectronic Materials Technology, College of Big Data Information Engineering, Guizhou University,Institute of Advanced Optoelectronic Materials Technology, College of Big Data Information Engineering, Guizhou University and Institute of Advanced Optoelectronic Materials Technology, College of Big Data Information Engineering, Guizhou University |
| |
| Abstract: | In this paper, by using an ultrasoft pseudopotential plane wave method based on density functional theory, the electronic structures and optical properties of four V-doped models of Mg2-xVxSi (x=0, 0.25, 0.5, 0.75) were calculated separately, and their energy band structures, densities of states and optical properties were analyzed. The results showed that V doped Mg2Si changes from its original semi-conductivity to half-metal, and the impurity levels appear at the Fermi level. The density of states also showed that near the Fermi level, the contribution of the 3d orbital of the V element dominates, and the optical properties of Mg2Si change with the doping of V. This article provides a theoretical basis for the application of Mg2Si materials in electronic devices and optical devices. |
| |
| Keywords: | Mg2Si V-doped First-principles electronic structures optical properties |
|
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
|
